I. Silaghi-dumitrescu et al., The crystal and molecular structure of the 2,4,6,8 tetra-t-Bu-phenothiazine 0.5 benzene adduct, J MOL STRUC, 526, 2000, pp. 279-286
The crystal structure of 2,4,6,8-tetra-t-Bu-phenothiazine 0.5C(6)H(6) (Pnma
space group, a = 11.685, b = 25.593, c = 10.339) shows short intermolecula
r t-Bu(CH3)... Ph and CH3... CH3 contacts which allow the formation of well
defined channels along the a direction. These channels host one benzene mo
lecule for each pair of phenothiazine molecules. AM1 molecular orbital calc
ulations suggest that there is a strong coupling of the t-Bu groups rotatio
ns and the folding of the ring and this in turn makes the phenothiazine ske
leton to be less folded than expected from the presence of four electron do
nating substituents. (C) 2000 Elsevier Science B.V. All rights reserved.